The Electronic Structures and Ferromagnetism of Cu-Doped ZnO: the First-Principle Calculation Study

Journal Article · Sun Jul 15 04:00:00 EDT 2018 · Journal of Superconductivity and Novel Magnetism

DOI:https://doi.org/10.1007/S10948-017-4417-6· OSTI ID:22773996

Pan, Feng-chun; Lin, Xue-ling; Li, Juan; Ma, Ling; Ma, Liang-cai; Chen, Huan-ming ^[1]

---

1. Ningxia University, School of Physics and Electronic-Electrical Engineering (China)

We have carried out first-principle spin-polarized calculations to investigate the electronic structures and the magnetic properties of Cu-doped wurtzite ZnO. It was found that the Cu{sub Zn} substitution can introduce 1 μ{sub B} local magnetic moment into the doped system, whereas the ferromagnetic coupling between Cu{sub Zn}s is so weak that the system cannot keep ferromagnetism at higher temperature. In Zn vacancy (V{sub Zn}) and Cu{sub Zn} coexisted system, Cu is in the Cu {sup 2+}/Cu {sup 3+} mixed valence under the influence of acceptor defect V{sub Zn}. Cu-3d electrons couple with O(around V{sub Zn})-sp electrons and then form Cu{sup 2+} −V{sub Zn} −Cu{sup 2+} or Cu{sup 2+} −VZn−−Cu{sup 3+} bound magnetic polaron (BMP) in the range of 1.27 ∼ 1.90 nm. The overlapping between BMPs is the main ferromagnetism origin of ZnO/Cu. According to our analysis, we thought that ZnO/Cu system will display stronger ferromagnetism when the Cu concentration attains 3% in atomic percentage. The calculated results and analysis will shed light on the origin of ferromagnetism in ZnO/Cu.

• OSTI ID: 22773996
• Journal Information: Journal of Superconductivity and Novel Magnetism, Journal Name: Journal of Superconductivity and Novel Magnetism Journal Issue: 7 Vol. 31; ISSN 1557-1939
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CALCULATION METHODS
COPPER
COPPER IONS
DOPED MATERIALS
ELECTRONIC STRUCTURE
ELECTRONS
FERROMAGNETISM
MAGNETIC MOMENTS
MAGNETIC PROPERTIES
POLARONS
SPIN ORIENTATION
TEMPERATURE RANGE 0400-1000 K
VACANCIES
ZINC
ZINC OXIDES